methyl 2-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclopentyl]acetate

C15H24BFO4 — CID 171113528

IUPACmethyl 2-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclopentyl]acetate
SMILESCOC(=O)CC1CCC(=C(F)B2OC(C)(C)C(C)(C)O2)C1
InChIInChI=1S/C15H24BFO4/c1-14(2)15(3,4)21-16(20-14)13(17)11-7-6-10(8-11)9-12(18)19-5/h10H,6-9H2,1-5H3
InChIKeyQUAATVZRLMIPGM-UHFFFAOYSA-N
MW298.16 g/mol
LogP3.20
Rot. Bonds3

About methyl 2-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclopentyl]acetate

methyl 2-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclopentyl]acetate (PubChem CID 171113528) has the molecular formula C15H24BFO4 and a molecular weight of 298.16 g/mol. Its IUPAC name is methyl 2-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclopentyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclopentyl]acetate
PubChem CID171113528
Molecular FormulaC15H24BFO4
Molecular Weight298.16 g/mol
Exact Mass298.18
IUPAC Namemethyl 2-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclopentyl]acetate
SMILESCOC(=O)CC1CCC(=C(F)B2OC(C)(C)C(C)(C)O2)C1
InChIInChI=1S/C15H24BFO4/c1-14(2)15(3,4)21-16(20-14)13(17)11-7-6-10(8-11)9-12(18)19-5/h10H,6-9H2,1-5H3
InChIKeyQUAATVZRLMIPGM-UHFFFAOYSA-N
XLogP3.20
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.16
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

N-[[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]methyl]acetamide
CID 171113623
2-[fluoro-[4-(oxolan-3-ylmethyl)cyclohexylidene]methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171114219
2-[fluoro-[4-(2-fluoroethoxy)cyclohexylidene]methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171112660
2-[[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]methyl]butanoic acid
CID 171113837
methyl 3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2,2-dimethylpyrrolidine-1-carboxylate
CID 171114614
2-[[3-[(4-chlorophenoxy)methyl]cyclobutylidene]-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171113686
2-[[3-(difluoromethyl)cyclobutylidene]-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171114559
methyl 2-[(1S)-3-oxocyclohexyl]acetate
CID 10535152
methyl 2-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexyl]acetate
CID 140646781
2-[[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]methoxy]-4-methylpyridine
CID 171113589
2-[(4,4-difluorocyclohexylidene)-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171114561
3-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 171113834

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclopentyl]acetate?
The IUPAC name of methyl 2-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclopentyl]acetate (CID 171113528) is methyl 2-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclopentyl]acetate.
What is the SMILES notation for methyl 2-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclopentyl]acetate?
The canonical SMILES for methyl 2-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclopentyl]acetate is COC(=O)CC1CCC(=C(F)B2OC(C)(C)C(C)(C)O2)C1.
What is the InChIKey of methyl 2-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclopentyl]acetate?
The InChIKey is QUAATVZRLMIPGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BFO4/c1-14(2)15(3,4)21-16(20-14)13(17)11-7-6-10(8-11)9-12(18)19-5/h10H,6-9H2,1-5H3.
What are the key properties of methyl 2-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclopentyl]acetate?
methyl 2-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclopentyl]acetate has a molecular weight of 298.16 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclopentyl]acetate is sourced from PubChem (CID 171113528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).